A1I3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | N04 | doub | 1.32Å | 1.32Å | Aromatic |
| C08 | C09 | sing | 1.47Å | 1.53Å | |
| C08 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| N04 | C03 | sing | 1.32Å | 1.32Å | Aromatic |
| C09 | O11 | doub | 1.21Å | 1.26Å | |
| C09 | O10 | sing | 1.35Å | 1.26Å | |
| C03 | O02 | sing | 1.35Å | 1.40Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| O10 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | C05 | 120.0° | 119.5° |
| C06 | C07 | C08 | 118.6° | 118.4° |
| C07 | C06 | H5 | 120.0° | 120.3° |
| C06 | C07 | H6 | 120.7° | 120.8° |
| C06 | C05 | N04 | 119.7° | 121.2° |
| C06 | C05 | H4 | 120.1° | 119.4° |
| C05 | C06 | H5 | 120.0° | 120.2° |
| C07 | C08 | C09 | 121.0° | 120.6° |
| C07 | C08 | C03 | 118.0° | 118.8° |
| C08 | C07 | H6 | 120.7° | 120.8° |
| C05 | N04 | C03 | 122.0° | 121.8° |
| N04 | C05 | H4 | 120.2° | 119.4° |
| C09 | C08 | C03 | 121.0° | 120.6° |
| C08 | C09 | O11 | 119.9° | 120.0° |
| C08 | C09 | O10 | 120.1° | 120.0° |
| C08 | C03 | N04 | 121.6° | 120.4° |
| C08 | C03 | O02 | 119.1° | 119.8° |
| N04 | C03 | O02 | 119.3° | 119.8° |
| O11 | C09 | O10 | 120.0° | 120.0° |
| C09 | O10 | H7 | 109.5° | 117.0° |
| C03 | O02 | C01 | 113.9° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | C05 | H5 | 180.0° | 179.7° |
| C06 | C07 | C08 | H6 | 180.0° | 179.8° |
| C07 | C06 | C05 | N04 | 0.0° | 0.0° |
| C06 | C07 | C08 | C09 | 180.0° | 180.0° |
| C06 | C07 | C08 | C03 | 0.1° | 0.5° |
| C07 | C06 | C05 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.2° |
| C06 | C05 | N04 | H4 | 180.0° | 180.0° |
| C06 | C05 | N04 | C03 | 0.0° | 0.1° |
| C05 | C06 | C07 | H6 | 180.0° | 180.0° |
| C07 | C08 | C09 | C03 | 179.9° | 179.5° |
| C07 | C08 | C03 | N04 | 0.0° | 0.6° |
| C07 | C08 | C09 | O11 | 55.9° | 180.0° |
| C07 | C08 | C09 | O10 | 124.1° | 0.1° |
| C07 | C08 | C03 | O02 | 180.0° | 179.8° |
| C08 | C07 | C06 | H5 | 180.0° | 179.9° |
| C05 | N04 | C03 | C08 | 0.0° | 0.3° |
| C05 | N04 | C03 | O02 | 179.9° | 180.0° |
| N04 | C05 | C06 | H5 | 180.0° | 179.7° |
| C09 | C08 | C03 | N04 | 180.0° | 179.9° |
| C08 | C09 | O11 | O10 | 180.0° | 179.9° |
| C09 | C08 | C03 | O02 | 0.1° | 0.2° |
| C09 | C08 | C07 | H6 | 0.0° | 0.2° |
| C08 | C09 | O10 | H7 | 180.0° | 180.0° |
| C08 | C03 | N04 | O02 | 180.0° | 179.7° |
| C03 | C08 | C09 | O11 | 124.0° | 0.4° |
| C03 | C08 | C09 | O10 | 56.0° | 179.5° |
| C08 | C03 | O02 | C01 | 146.7° | 179.7° |
| C03 | C08 | C07 | H6 | 179.9° | 179.7° |
| N04 | C03 | O02 | C01 | 33.4° | 0.1° |
| C03 | N04 | C05 | H4 | 180.0° | 179.9° |
| O11 | C09 | O10 | H7 | 0.0° | 0.0° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 180.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C05 | C06 | H5 | 0.0° | 0.3° |
| H5 | C06 | C07 | H6 | 0.0° | 0.3° |
